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Sm2Dy4Sc5

Alexandria ALEX

Alex-ID: agm005677433 · Space group: P2/m (#10)

Basic Information

Formula
Sm2Dy4Sc5
Alex-ID
agm005677433
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
321.60
ų
Cell a
3.4461
Å
Cell b
8.6622
Å
Cell c
11.4009
Å
α angle
109.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Dy4Sc5
Sm
2.00 · 18.2%
Dy
4.00 · 36.4%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
0.1388
eV/atom
Corrected total energy
-57.9932
eV
Raw total energy
-57.9932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2980
Total magnetisation
0.3819
μB

Additional Information

Prototype ID

A2B4C5_709_spg10

Decomposition

Sm3Dy5 SmDy5 Sc

Computed at

2023-06-22 14:06:28.897972

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677433).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005677433
data_agm005677433
_cell_length_a     3.44607
_cell_length_b     8.66218
_cell_length_c     11.40089
_cell_angle_alpha  109.09227
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.60157
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.00000 0.86670 0.59352 1.00000
  Sm2 Sm 0.00000 0.13330 0.40648 1.00000
  Dy1 Dy 0.50000 0.24671 0.72423 1.00000
  Dy2 Dy 0.50000 0.74252 0.84812 1.00000
  Dy3 Dy 0.50000 0.75329 0.27577 1.00000
  Dy4 Dy 0.50000 0.25748 0.15188 1.00000
  Sc1 Sc 0.00000 0.50449 0.37144 1.00000
  Sc2 Sc 0.00000 0.91057 0.10078 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.08943 0.89922 1.00000
  Sc5 Sc 0.00000 0.49551 0.62856 1.00000
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